SID555241

ID: ALA1968934

Chembl Id: CHEMBL1968934

Cas Number: 476-43-7

PubChem CID: 10148

Max Phase: Preclinical

Molecular Formula: C15H10O6

Molecular Weight: 286.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)c2c(c1O)C(=O)c1c(O)ccc(O)c1C2=O

Standard InChI:  InChI=1S/C15H10O6/c1-5-4-8(18)11-12(13(5)19)15(21)10-7(17)3-2-6(16)9(10)14(11)20/h2-4,16-19H,1H3

Standard InChI Key:  NFQXCHAJWVRYND-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1968934

   Cynodontin

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 286.24

Molecular Weight (Monoisotopic): 286.0477

AlogP: 1.59

#Rotatable Bonds: 0

Polar Surface Area: 115.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.22

CX Basic pKa:

CX LogP: 4.82

CX LogD: 4.76

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.47

Np Likeness Score: 1.11

References

1. PubChem BioAssay data set, 

2. Chrysayi-Tokousbalides M, Kastanias MA..  (2003)  Cynodontin: a fungal metabolite with antifungal properties.,  51  (17): [PMID:12903946] [10.1021/jf034359t]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays